(3S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one

C20H16ClF4NO3 — CID 147268670

IUPAC(3S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESO=C(CCc1cccc(Cl)c1F)[C@@]1(O)CCN(c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C20H16ClF4NO3/c21-15-3-1-2-12(17(15)22)4-9-16(27)19(29)10-11-26(18(19)28)14-7-5-13(6-8-14)20(23,24)25/h1-3,5-8,29H,4,9-11H2/t19-/m0/s1
InChIKeyCPZHUQPWUPNOGI-IBGZPJMESA-N
MW429.80 g/mol
LogP4.17
Rot. Bonds5

About (3S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one

(3S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 147268670) has the molecular formula C20H16ClF4NO3 and a molecular weight of 429.80 g/mol. Its IUPAC name is (3S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID147268670
Molecular FormulaC20H16ClF4NO3
Molecular Weight429.80 g/mol
Exact Mass429.08
IUPAC Name(3S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESO=C(CCc1cccc(Cl)c1F)[C@@]1(O)CCN(c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C20H16ClF4NO3/c21-15-3-1-2-12(17(15)22)4-9-16(27)19(29)10-11-26(18(19)28)14-7-5-13(6-8-14)20(23,24)25/h1-3,5-8,29H,4,9-11H2/t19-/m0/s1
InChIKeyCPZHUQPWUPNOGI-IBGZPJMESA-N
XLogP4.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.80
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3~{S})-~{N}-[(3-chloranyl-5-fluoranyl-phenyl)methyl]-3-oxidanyl-2-oxidanylidene-1-phenyl-pyrrolidine-3-carboxamide
CID 89893711
(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(4-methylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 89893669
N-[(3-chloro-5-fluorophenyl)methyl]-1-[4-(difluoromethyl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 130304860
N-[(3-chloro-5-fluorophenyl)methyl]-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 130307810
(3S)-N-[(3-chloro-2,6-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide
CID 56959667
(3R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 56960257
(3R)-N-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide
CID 56960390
(3S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 56960531
(3R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-(2,4-difluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 56960671
(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-fluorophenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 56960948
1-(4-Chlorophenyl)-5-(2,4-difluorophenyl)-3-hydroxypyrrolidin-2-one
CID 69499296
N-[(3-chloro-2,6-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpyrrolidine-3-carboxamide
CID 76449204

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 147268670) is (3S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is O=C(CCc1cccc(Cl)c1F)[C@@]1(O)CCN(c2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of (3S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is CPZHUQPWUPNOGI-IBGZPJMESA-N. The full InChI is InChI=1S/C20H16ClF4NO3/c21-15-3-1-2-12(17(15)22)4-9-16(27)19(29)10-11-26(18(19)28)14-7-5-13(6-8-14)20(23,24)25/h1-3,5-8,29H,4,9-11H2/t19-/m0/s1.
What are the key properties of (3S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
(3S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 429.80 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 147268670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).